Mavoglurant
C19H23NO3
543906-09-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.3898 5.3347 0.0 0
M  V30 2 C 4.6198 4.0011 0.0 0
M  V30 3 O 4.7129 7.1952 0.0 0
M  V30 4 C 11.2739 5.0455 0.0 0
M  V30 5 O 12.0901 3.7394 0.0 0
M  V30 6 O 11.9969 6.4052 0.0 0
M  V30 7 C 13.6290 3.7932 0.0 0
M  V30 8 C 0.0000 1.3336 0.0 0
M  V30 9 C 7.3396 5.6786 0.0 0 CFG=1
M  V30 10 C 8.7868 6.2053 0.0 0 CFG=1
M  V30 11 C 6.1598 6.6684 0.0 0 CFG=2
M  V30 12 C 7.3934 4.1395 0.0 0
M  V30 13 N 9.7348 4.9918 0.0 0
M  V30 14 C 9.0541 7.7219 0.0 0
M  V30 15 C 6.4273 8.1851 0.0 0
M  V30 16 C 8.8738 3.7149 0.0 0
M  V30 17 C 7.8745 8.7118 0.0 0
M  V30 18 C 3.8500 2.6674 0.0 0
M  V30 19 C 2.3100 2.6674 0.0 0
M  V30 20 C 4.6198 1.3336 0.0 0
M  V30 21 C 1.5400 1.3336 0.0 0
M  V30 22 C 3.8500 0.0000 0.0 0
M  V30 23 C 2.3100 0.0000 0.0 0
M  V30 24 H 5.9555 5.0035 0.0 0
M  V30 25 H 10.2810 6.5778 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 11 1 CFG=3
M  V30 3 1 2 18
M  V30 4 1 11 3 CFG=1
M  V30 5 1 4 5
M  V30 6 2 4 6
M  V30 7 1 4 13
M  V30 8 1 5 7
M  V30 9 1 8 21
M  V30 10 1 9 10
M  V30 11 1 9 11
M  V30 12 1 9 12
M  V30 13 1 9 24 CFG=3
M  V30 14 1 10 13
M  V30 15 1 10 14
M  V30 16 1 10 25 CFG=3
M  V30 17 1 11 15
M  V30 18 1 12 16
M  V30 19 1 13 16
M  V30 20 1 14 17
M  V30 21 1 15 17
M  V30 22 2 18 19
M  V30 23 1 18 20
M  V30 24 1 19 21
M  V30 25 2 20 22
M  V30 26 2 21 23
M  V30 27 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
543906-09-8

> <cas.index.name>
1H-Indole-1-carboxylic acid, octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-, methyl ester, (3aR,4S,7aR)-

> <molecular.formula>
C19H23NO3

> <molecular.weight>
313.39

> <melting.point.experimental>
110-112 °C

> <boiling.point.predicted>
476.3±45.0 °C    Press: 760 Torr

> <density.predicted>
1.21±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
12.75±0.20    Most Acidic Temp: 25 °C

$$$$
